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Chemical ID: 4762620

CN1c2ccccc2C(=C(S1(=O)=O)C(=O)Nc3ccc(cc3)OC(F)(F)F)O

Chemical ID:

4762620

Name [?]:

7-hydroxy-10-methyl-9,9-dioxo-N-[4-(trifluoromethoxy)phenyl]-9$l^{6}-thia-10-azabicyclo[4.4.0]deca-2,4,7,11-tetraene-8-carboxamide

SMILES [?]:

CN1c2ccccc2C(=C(S1(=O)=O)C(=O)Nc3ccc(cc3)OC(F)(F)F)O

InChi [?]:

InChI=1/C17H13F3N2O5S/c1-22-13-5-3-2-4-12(13)14(23)15(28(22,25)26)16(24)21-10-6-8-11(9-7-10)27-17(18,19)20/h2-9,23H,1H3,(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,18,22,19,21,17,20,8,3,9,10,14,24,25,26,27,16,2,28,15,12,13,23,11/E:(6,7)(8,9)(18,19,20)(25,26)/CRV:28.6/rA:28cCNCCCCCCCCSOOCONCCCCCCOCFFFO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s2s10;d11;d11;s10;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;s24;s24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃F₃N₂O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	9.89305
Area:	538.667
Solvation:	-3.57363
Coulombic:	-76.9911

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	414.357
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.93
LogP (Chemaxon):	1.67

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value